2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid

• ChemBase ID: 38827
• Molecular Formular: C22H17NO4
• Molecular Mass: 359.37468
• Monoisotopic Mass: 359.11575803
• SMILES: c1(ccccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H17NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19H,13H2,(H,23,26)(H,24,25)
• InChIKey: CNAVPEPPAVHHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• Synonyms: 2-(Fmoc-amino)benzoic acid; N-Fmoc-anthranilic acid; Fmoc-2-Abz-OH; Fmoc-2-Abz-OH; N-芴甲氧羰基-2-氨基苯甲酸; Fmoc-2-氨基苯甲酸

Database IDs

• CAS Number: 150256-42-1
• MDL Number: MFCD00235883
• Beilstein Number: 7659726
• PubChem SID: 161002134; 24868218
• PubChem CID: 978386

CALCULATED PROPERTIES

• Acid pKa: 3.2037194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3999224
• LogD (pH = 7.4): 1.2289335
• Log P: 4.673721
• Molar Refractivity: 102.8132 cm^3
• Polarizability: 39.87076 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-218 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C22H17NO4

DETAILS

Sigma Aldrich - 446033

Packaging
5 g in glass bottle